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Citation: LIANG Yun-Xiao, SHUI Miao, LI Rong-Sheng. Structures and Stabilities of Boron/Nitrogen-Doped Fullerene C₂₀[J]. Acta Physico-Chimica Sinica, ;2007, 23(10): 1647-1651. doi: 10.3866/PKU.WHXB20071030 shu

Structures and Stabilities of Boron/Nitrogen-Doped Fullerene C₂₀

1.
College of Materials Science and Chemical Engineering, Ningbo University, Ningbo 315211, Zhejiang Province, P. R. China

Received Date: 14 March 2007
Available Online: 4 July 2007

The geometries of various isomers of heterofullerenes C_20-2nX_2n (X=B, N; n=1, 2, 3, 4) were fully optimized at the B3LYP/6-31G* density functional level of theory, and the corresponding frequency calculations at the same level were used to characterize the ground state structures. The substitutional patterns, electronic structure, strain, and aromaticity of these heterofullerenes have been investigated. In general, nitrogen doping could not significantly decrease the strain of the cage. The strain of C₁₂N₈ was even larger than that of C₂₀, this nitrogen analogue was extraordinarily unstable. The two most stable isomers of C₁₈B2, 1,14-C₁₈B₂ and 1,3-C₁₈B₂, both have large HOMO-LUMO gaps and binding energies. They were highly aromatic. The strains of these two molecules were very small, compared with that of C₂₀.1,14-C₁₈B₂ and 1,3-C₁₈B₂ were predicted to be highly stable small heterofullerenes, these two configurational isomers could be distinguished fromeach other by their IR spectra.
- Fullerene C₂₀; Boron- or nitrogen-doped; Structure; Stability; Density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142

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Structures and Stabilities of Boron/Nitrogen-Doped Fullerene C20

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Structures and Stabilities of Boron/Nitrogen-Doped Fullerene C₂₀